Further update to docker configurations

Author: BTSpeake

docker/base/61_prepare_aiidalab_chemshell.sh

@@ -0,0 +1,17 @@
+#!/bin/bash 
+
+# Install the AiiDAlab application 
+echo "INSTALLING AiiDAlab ChemShell Application"
+cd "${HOME}"/apps
+if [[ -d "aiidalab-chemshell" ]]; then 
+    echo "AiiDAlab ChemShell app already installed..." 
+else 
+    pip install -e git+https://github.com/stfc/aiidalab-chemshell.git#egg=aiidalab-chemshell --src ${HOME}/apps
+fi 
+
+# Install the associated python package 
+cd "${HOME}"/apps/aiidalab-chemshell 
+pip install --no-user --no-cache-dir -q -e . 
+
+# Return to the $HOME directory 
+cd "${HOME}" 

docker/base/Dockerfile

@@ -7,11 +7,12 @@ LABEL maintainer="Dr Benjamin T. Speake <benjamin.speake@stfc.ac.uk>"
 LABEL org.opencontainers.image.source="https://github.com/stfc/aiidalab-chemshell"
 
 USER root
+ 
+# Install some extra required dependencies to speed up start up and aiida ChemShell plugin 
+RUN pip install aiidalab_widgets_base aiida-chemshell --no-cache-dir --no-user 
 
-# Install the AiiDAlab and AiiDA plugins for ChemShell 
-RUN pip install -e git+https://github.com/stfc/aiidalab-chemshell.git#egg=aiidalab-chemshell --src ${HOME}/apps  && \
-    pip install aiida-chemshell --no-cache-dir --no-user  
-
+# This will install alc-ux on container start up 
+COPY 61_prepare_aiidalab_chemshell.sh /usr/local/bin/before-notebook.d/
 
 USER ${NB_UID}
 WORKDIR ${HOME}

docker/full/Dockerfile

@@ -3,6 +3,7 @@ FROM ghcr.io/stfc/aiidalab-chemshell/base:latest
 # a pre-installed version of aiidalab-chemshell
 
 LABEL maintainer="Dr Benjamin T. Speake <benjamin.speake@stfc.ac.uk>"
+LABEL org.opencontainers.image.source="https://github.com/stfc/aiidalab-chemshell"
 
 USER root 
 

docker/full/chemsh.yml

@@ -1,9 +1,9 @@
 label: chemsh
 description: ChemShell (parallel)
 computer: localhost
-filepath_executable: /opt/chemsh-py/bin/intel/chemsh
+filepath_executable: /opt/chemsh-py/bin/intel/chemsh.x
 default_calc_job_plugin: chemshell
 use_double_quotes: false
-with_mpi: false
+with_mpi: true
 prepend_text: ''
 append_text: ''